Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-581586

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-581586
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 5
  • Element list: ['Tl', 'Sb', 'As', 'Pb', 'S']
  • Chemical System: As-Pb-S-Sb-Tl
  • Density: 4.537461816411457
  • Atomic Density: 0.03801878855667874
  • Unit Cell Volume: 3156.334132559299
  • Molar Volume: 15.839907026553833
  • Full Formula: Tl8 Sb21 As19 Pb4 S68
  • Reduced Formula: Tl8Sb21As19(PbS17)4
  • Formula Anonymous: A4B8C19D21E68
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -554.1640493299999
  • Final energy per atom: -4.618033744416666
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.